ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | AMoRE | | 位相決定 | REFMAC | 5.2.0019精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3DMV 解像度: 1.45→38.84 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.959 / SU B: 2.495 / SU ML: 0.045 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.076 / ESU R Free: 0.074 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.20648 | 1433 | 5.1 % | RANDOM |
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Rwork | 0.18451 | - | - | - |
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obs | 0.18558 | 26915 | 99.75 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 19.335 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.05 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.05 Å2 | 0 Å2 |
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3- | - | - | -0.11 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.45→38.84 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1297 | 0 | 24 | 206 | 1527 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.011 | 0.022 | 1416 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.351 | 1.975 | 1915 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.719 | 5 | 181 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.578 | 23.088 | 68 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.34 | 15 | 261 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg17.613 | 15 | 16 | X-RAY DIFFRACTION | r_chiral_restr0.082 | 0.2 | 208 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1063 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.201 | 0.2 | 705 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.309 | 0.2 | 991 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.12 | 0.2 | 142 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.307 | 0.2 | 57 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.22 | 0.2 | 24 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.912 | 1.5 | 879 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.33 | 2 | 1370 | X-RAY DIFFRACTION | r_scbond_it2.354 | 3 | 614 | X-RAY DIFFRACTION | r_scangle_it3.719 | 4.5 | 539 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.45→1.488 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.225 | 109 | - |
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Rwork | 0.218 | 1958 | - |
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obs | - | - | 99.9 % |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 4.4272 | -0.0271 | 0.2727 | 4.1678 | -1.26 | 2.7395 | -0.0412 | -0.1517 | -0.1222 | -0.0291 | -0.0484 | -0.0401 | 0.2781 | -0.1086 | 0.0895 | -0.0295 | -0.0309 | -0.0045 | -0.0545 | 0.0083 | -0.0617 | 15.752 | -26.235 | 58.058 | 2 | 2.2623 | -0.6752 | -1.301 | 1.957 | 1.9741 | 4.4639 | 0.0042 | 0.1753 | -0.032 | 0.0728 | -0.035 | -0.0014 | 0.1317 | -0.0036 | 0.0308 | 0.0209 | 0.001 | -0.0119 | -0.0644 | -0.0082 | -0.0656 | 23.092 | -31.992 | 41.633 | 3 | 1.1578 | 0.4805 | -0.4807 | 1.8821 | -0.0764 | 1.6608 | 0.1428 | 0.0522 | 0.191 | 0.0551 | -0.0215 | 0.1734 | -0.042 | -0.0575 | -0.1213 | -0.0465 | -0.008 | 0.0299 | -0.0823 | 0.0051 | -0.0476 | 19.9 | -16.831 | 54.779 | 4 | 1.1658 | 0.0956 | -0.0641 | 1.0053 | 0.136 | 1.3494 | 0.072 | 0.0535 | 0.0396 | -0.0156 | -0.0335 | 0.0515 | 0.0133 | -0.0554 | -0.0385 | -0.0156 | -0.0116 | 0.0169 | -0.0512 | 0.0085 | -0.0488 | 20.633 | -20.624 | 51.185 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | A1 - 12 | 2 | X-RAY DIFFRACTION | 2 | A13 - 50 | 3 | X-RAY DIFFRACTION | 3 | A51 - 162 | 4 | X-RAY DIFFRACTION | 4 | A603 - 771 | | | | |
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